On the transferability of QTAimC descriptors derived from X-ray diffraction data and DFT calculations: Substituted hydropyrimidine derivatives

Acta Crystallographica Section B: Structural Science

Volumn 67, Issue 5, 2011, Pages 425-436

  Rykounov, A A ^a   Stash, A I ^b   Zhurov, V V ^c   Zhurova, E A ^c   Pinkerton, A A ^c   Tsirelson, V G ^a  

^a MENDELEEV UNIVERSITY OF CHEMICAL TECHNOLOGY OF RUSSIA   (Russian Federation)

^b KARPOV INSTITUTE OF PHYSICAL CHEMISTRY   (Russian Federation)

^c UNIVERSITY OF TOLEDO   (United States)

Author keywords

electron density; multipole model; QTAim; transferability

Indexed keywords

ATOMS IN MOLECULES; BIGINELLI COMPOUNDS; BONDING CHARACTERISTICS; DESCRIPTORS; DFT CALCULATION; ELECTRON DENSITY MODELS; LOW TEMPERATURES; MULTIPOLES; QTAIM; THEORETICAL RESULT; TRANSFERABILITY; X-RAY DIFFRACTION DATA; X-RAY DIFFRACTION MEASUREMENTS;

ATOMS; CARRIER CONCENTRATION; CRYSTAL ATOMIC STRUCTURE; ELECTRON DENSITY MEASUREMENT; ELECTRONS; X RAY DIFFRACTION;

DENSITY FUNCTIONAL THEORY;

PYRIMIDINE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY; X RAY CRYSTALLOGRAPHY; X RAY DIFFRACTION;

CRYSTALLOGRAPHY, X-RAY; MOLECULAR STRUCTURE; PYRIMIDINES; QUANTUM THEORY; X-RAY DIFFRACTION;

EID: 80053063423     PISSN: 01087681     EISSN: None     Source Type: Journal    
DOI: 10.1107/S0108768111033015     Document Type: Article

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